PubChemLite - Isolariciresinol 4'-o-beta-d-glucoside (C26H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O

InChI

InChI=1S/C26H34O11/c1-34-19-7-13-5-14(9-27)16(10-28)22(15(13)8-17(19)30)12-3-4-18(20(6-12)35-2)36-26-25(33)24(32)23(31)21(11-29)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3

InChIKey

LLUBKLPJYIQJPI-UHFFFAOYSA-N

Compound name

2-[4-[7-hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.21738	224.0
[M+Na]+	545.19932	232.5
[M+NH4]+	540.24392	225.6
[M+K]+	561.17326	230.7
[M-H]-	521.20282	225.9
[M+Na-2H]-	543.18477	221.7
[M]+	522.20955	225.2
[M]-	522.21065	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21738

224.0

[M+Na]+

545.19932

232.5

[M+NH4]+

540.24392

225.6

[M+K]+

561.17326

230.7

[M-H]-

521.20282

225.9

[M+Na-2H]-

543.18477

221.7

[M]+

522.20955

225.2

[M]-

522.21065

225.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isolariciresinol 4'-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe